[
  {
    "molid": "mol15039",
    "smiles": "CC(C=C(c1cccs1)c1cccs1)N1CCCCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](C=C(c1cccs1)c1cccs1)N1CCCCCCC1",
        "std_free_energy": -4.537059783935547,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCCCCC1",
        "std_free_energy": -7.238652229309082,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.51999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.90999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]